#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302822.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302822
loop_
_publ_author_name
'Rongming Wang'
'Jian Zhang'
'Lijuan Li'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
California State University, Long Beach
1250 Bellflower Boulevard, Long Beach, CA 90840
;
_publ_contact_author_email       lli@csulb.edu
_publ_contact_author_name        'Lijuan Li'
_publ_section_title
;
Conformation Preference of a Flexible Cyclohexanetetracarboxylate Ligand in
Three New Metal-Organic Frameworks: Structures, Magnetic and Luminescent
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7194
_journal_page_last               7200
_journal_paper_doi               10.1021/ic900390y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C10 H16 O12 Zn2'
_chemical_formula_weight         458.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0159(6)
_cell_length_b                   8.4164(5)
_cell_length_c                   19.0635(12)
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      3.36
_cell_volume                     1409.99(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6619
_diffrn_reflns_theta_full        24.87
_diffrn_reflns_theta_max         24.87
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.471
_exptl_absorpt_correction_T_max  .707
_exptl_absorpt_correction_T_min  .523
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.162
_exptl_crystal_density_meas      2.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0326P)²+0.5110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                2153
_reflns_number_total             2430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900390y_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.80460(3) 0.89052(4) 0.126762(15) 0.01542(11) Uani 1 1 d . . .
Zn2 Zn 0.75123(4) 1.22318(4) 0.005911(16) 0.01787(11) Uani 1 1 d . . .
C1 C 0.7431(3) 0.8579(4) -0.03017(14) 0.0161(6) Uani 1 1 d . . .
C2 C 0.7491(3) 0.7432(3) -0.09095(14) 0.0152(6) Uani 1 1 d . . .
H2A H 0.8256 0.6630 -0.0708 0.018 Uiso 1 1 calc R . .
C3 C 0.5998(3) 0.6515(3) -0.12106(14) 0.0171(6) Uani 1 1 d . . .
H3A H 0.6235 0.5574 -0.1458 0.020 Uiso 1 1 calc R . .
H3B H 0.5578 0.6167 -0.0810 0.020 Uiso 1 1 calc R . .
C4 C 0.4785(3) 0.7471(3) -0.17290(13) 0.0146(6) Uani 1 1 d . . .
H4A H 0.4029 0.6698 -0.1970 0.018 Uiso 1 1 calc R . .
C5 C 0.8060(3) 0.8251(3) -0.15256(13) 0.0143(6) Uani 1 1 d . . .
H5A H 0.8279 0.7387 -0.1832 0.017 Uiso 1 1 calc R . .
C6 C 0.6843(3) 0.9269(3) -0.20112(13) 0.0150(6) Uani 1 1 d . . .
H6A H 0.7247 0.9725 -0.2397 0.018 Uiso 1 1 calc R . .
H6B H 0.6540 1.0130 -0.1735 0.018 Uiso 1 1 calc R . .
C7 C 0.5466(3) 0.8218(3) -0.23247(13) 0.0130(6) Uani 1 1 d . . .
H7A H 0.5866 0.7328 -0.2558 0.016 Uiso 1 1 calc R . .
C8 C 0.3932(3) 0.8635(4) -0.13528(14) 0.0183(6) Uani 1 1 d . . .
C9 C 0.9570(3) 0.9060(4) -0.12352(14) 0.0173(6) Uani 1 1 d . . .
C10 C 0.4275(3) 0.9011(4) -0.29154(14) 0.0167(6) Uani 1 1 d . . .
O1 O 0.4431(2) 1.0404(3) -0.30893(10) 0.0273(5) Uani 1 1 d . . .
O1W O 0.7997(3) 1.4502(3) 0.05017(11) 0.0453(7) Uani 1 1 d . . .
H1WA H 0.8429 1.4422 0.0927 0.068 Uiso 1 1 d R . .
H1WB H 0.7510 1.5370 0.0457 0.068 Uiso 1 1 d R . .
O2 O 0.3153(2) 0.8150(2) -0.32352(10) 0.0197(4) Uani 1 1 d . . .
O2W O 0.8705(3) 1.2973(3) -0.07343(11) 0.0341(6) Uani 1 1 d . . .
H2WA H 0.8995 1.2190 -0.0922 0.051 Uiso 1 1 d R . .
H2WB H 0.9370 1.3602 -0.0634 0.051 Uiso 1 1 d R . .
O3W O 0.5537(2) 1.2879(3) -0.06361(10) 0.0289(5) Uani 1 1 d . . .
H3WA H 0.5646 1.2816 -0.1051 0.043 Uiso 1 1 d R . .
H3WB H 0.4721 1.2628 -0.0572 0.043 Uiso 1 1 d R . .
O3 O 0.3961(2) 0.8437(3) -0.07016(10) 0.0344(6) Uani 1 1 d . . .
O4W O 0.5188(2) 0.6959(3) 0.21055(11) 0.0323(5) Uani 1 1 d . . .
H4WA H 0.5259 0.7758 0.2366 0.048 Uiso 1 1 d R . .
H4WB H 0.6078 0.6663 0.2146 0.048 Uiso 1 1 d R . .
O4 O 0.3193(2) 0.9738(3) -0.17267(10) 0.0252(5) Uani 1 1 d . . .
O5 O 0.7556(2) 1.0018(2) -0.04023(10) 0.0242(5) Uani 1 1 d . . .
O6 O 0.7312(2) 0.7952(2) 0.02995(9) 0.0214(5) Uani 1 1 d . . .
O7 O 1.0554(2) 0.8281(3) -0.08193(12) 0.0336(6) Uani 1 1 d . . .
O8 O 0.9804(2) 1.0450(3) -0.14452(10) 0.0214(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O2 105.80(8) 3_675 4_676 ?
O4 Zn1 O8 113.89(9) 3_675 3_775 ?
O2 Zn1 O8 102.67(8) 4_676 3_775 ?
O4 Zn1 O6 123.48(8) 3_675 . ?
O2 Zn1 O6 93.61(8) 4_676 . ?
O8 Zn1 O6 112.48(8) 3_775 . ?
O3W Zn2 O7 175.02(9) . 3_775 ?
O3W Zn2 O5 93.50(9) . . ?
O7 Zn2 O5 90.98(9) 3_775 . ?
O3W Zn2 O3 82.83(8) . 3_675 ?
O7 Zn2 O3 94.66(9) 3_775 3_675 ?
O5 Zn2 O3 94.71(9) . 3_675 ?
O3W Zn2 O1W 95.24(9) . . ?
O7 Zn2 O1W 80.74(9) 3_775 . ?
O5 Zn2 O1W 166.55(9) . . ?
O3 Zn2 O1W 96.50(10) 3_675 . ?
O3W Zn2 O2W 88.07(8) . . ?
O7 Zn2 O2W 94.53(9) 3_775 . ?
O5 Zn2 O2W 84.35(8) . . ?
O3 Zn2 O2W 170.78(8) 3_675 . ?
O1W Zn2 O2W 85.76(9) . . ?
O5 C1 O6 124.6(3) . . ?
O5 C1 C2 119.0(2) . . ?
O6 C1 C2 116.3(3) . . ?
C1 C2 C5 111.8(2) . . ?
C1 C2 C3 115.1(2) . . ?
C5 C2 C3 110.5(2) . . ?
C1 C2 H2A 106.3 . . ?
C5 C2 H2A 106.3 . . ?
C3 C2 H2A 106.3 . . ?
C4 C3 C2 114.5(2) . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C8 C4 C3 113.5(2) . . ?
C8 C4 C7 114.3(2) . . ?
C3 C4 C7 110.3(2) . . ?
C8 C4 H4A 106.0 . . ?
C3 C4 H4A 106.0 . . ?
C7 C4 H4A 106.0 . . ?
C9 C5 C6 115.7(2) . . ?
C9 C5 C2 110.3(2) . . ?
C6 C5 C2 113.2(2) . . ?
C9 C5 H5A 105.5 . . ?
C6 C5 H5A 105.5 . . ?
C2 C5 H5A 105.5 . . ?
C5 C6 C7 108.8(2) . . ?
C5 C6 H6A 109.9 . . ?
C7 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
C7 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C10 C7 C6 114.3(2) . . ?
C10 C7 C4 113.1(2) . . ?
C6 C7 C4 111.7(2) . . ?
C10 C7 H7A 105.6 . . ?
C6 C7 H7A 105.6 . . ?
C4 C7 H7A 105.6 . . ?
O3 C8 O4 123.4(3) . . ?
O3 C8 C4 118.9(3) . . ?
O4 C8 C4 117.7(2) . . ?
O7 C9 O8 123.0(3) . . ?
O7 C9 C5 117.0(3) . . ?
O8 C9 C5 120.0(2) . . ?
O1 C10 O2 122.3(3) . . ?
O1 C10 C7 120.6(2) . . ?
O2 C10 C7 117.1(2) . . ?
Zn2 O1W H1WA 109.5 . . ?
Zn2 O1W H1WB 133.6 . . ?
H1WA O1W H1WB 106.9 . . ?
C10 O2 Zn1 132.49(18) . 4_575 ?
Zn2 O2W H2WA 109.6 . . ?
Zn2 O2W H2WB 119.9 . . ?
H2WA O2W H2WB 110.2 . . ?
Zn2 O3W H3WA 109.5 . . ?
Zn2 O3W H3WB 121.9 . . ?
H3WA O3W H3WB 116.2 . . ?
C8 O3 Zn2 138.5(2) . 3_675 ?
H4WA O4W H4WB 104.2 . . ?
C8 O4 Zn1 117.50(17) . 3_675 ?
C1 O5 Zn2 143.86(18) . . ?
C1 O6 Zn1 125.80(19) . . ?
C9 O7 Zn2 160.0(2) . 3_775 ?
C9 O8 Zn1 115.25(18) . 3_775 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.9380(19) 3_675 ?
Zn1 O2 1.965(2) 4_676 ?
Zn1 O8 1.9682(18) 3_775 ?
Zn1 O6 1.9855(19) . ?
Zn2 O3W 2.042(2) . ?
Zn2 O7 2.049(2) 3_775 ?
Zn2 O5 2.065(2) . ?
Zn2 O3 2.076(2) 3_675 ?
Zn2 O1W 2.095(2) . ?
Zn2 O2W 2.135(2) . ?
C1 O5 1.235(3) . ?
C1 O6 1.288(3) . ?
C1 C2 1.518(4) . ?
C2 C5 1.545(3) . ?
C2 C3 1.547(4) . ?
C2 H2A 0.9800 . ?
C3 C4 1.528(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C8 1.521(4) . ?
C4 C7 1.540(3) . ?
C4 H4A 0.9800 . ?
C5 C9 1.512(4) . ?
C5 C6 1.530(4) . ?
C5 H5A 0.9800 . ?
C6 C7 1.533(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C10 1.525(4) . ?
C7 H7A 0.9800 . ?
C8 O3 1.247(3) . ?
C8 O4 1.265(3) . ?
C9 O7 1.238(3) . ?
C9 O8 1.269(3) . ?
C10 O1 1.235(4) . ?
C10 O2 1.282(3) . ?
O1W H1WA 0.8199 . ?
O1W H1WB 0.8471 . ?
O2 Zn1 1.965(2) 4_575 ?
O2W H2WA 0.8201 . ?
O2W H2WB 0.7907 . ?
O3W H3WA 0.8198 . ?
O3W H3WB 0.8005 . ?
O3 Zn2 2.076(2) 3_675 ?
O4W H4WA 0.8300 . ?
O4W H4WB 0.8271 . ?
O4 Zn1 1.9380(19) 3_675 ?
O7 Zn2 2.049(2) 3_775 ?
O8 Zn1 1.9682(18) 3_775 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O1 0.82 1.90 2.709(3) 170.9 4_686
O1W H1WB O6 0.85 2.20 2.976(3) 153.2 1_565
O2W H2WA O8 0.82 2.00 2.816(3) 173.7 .
O2W H2WB O1W 0.79 2.83 2.878(3) 85.8 .
O3W H3WA O4W 0.82 1.99 2.734(3) 150.2 3_675
O3W H3WB O6 0.80 2.07 2.870(3) 174.2 3_675
O4W H4WA O1 0.83 2.05 2.877(3) 174.2 3_675
O4W H4WB O2 0.83 2.16 2.890(3) 147.4 4_676
